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Symmetry breaking in the molecular-dynamics method for ab initio total-energy calculations

✍ Scribed by Payne, M. C.; Needels, M.; Joannopoulos, J. D.


Book ID
125830066
Publisher
The American Physical Society
Year
1988
Tongue
English
Weight
756 KB
Volume
37
Category
Article
ISSN
1098-0121

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## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob